ID: ALA4514978
Chembl Id: CHEMBL4514978
PubChem CID: 3633349
Max Phase: Preclinical
Molecular Formula: C11H8F2N2O2S2
Molecular Weight: 302.33
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COC(=O)c1sc(=S)n(-c2ccc(F)cc2F)c1N
Standard InChI: InChI=1S/C11H8F2N2O2S2/c1-17-10(16)8-9(14)15(11(18)19-8)7-3-2-5(12)4-6(7)13/h2-4H,14H2,1H3
Standard InChI Key: VYPHYPFZPWGGDT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 302.33 | Molecular Weight (Monoisotopic): 301.9995 | AlogP: 2.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -2.00 |
| 1. (2014) Inhibitors of crl4 ubiquitin ligase and uses thereof, |
Source(1):
